MMsINC Database Search


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MMsINC code: MMs03039803

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(Cc1ccccc1)c1c(cccc1OC)C(N)C(OCC)=O

InChI:

InChI=1/C18H21NO4/c1-3-22-18(20)16(19)14-10-7-11-15(21-2)17(14)23-12-13-8-5-4-6-9-13/h4-11,16H,3,12,19H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.048 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.65384	SlogP: 3.199	Reactive groups: 0

Topological Properties
Globularity: 0.279546	Sterimol/B1: 2.2512	Sterimol/B2: 2.97565	Sterimol/B3: 6.91065
Sterimol/B4: 8.53207	Sterimol/L: 14.0296

Surface and Volume Properties
Accessible surface: 570.043	Positive charged surface: 391.078	Negative charged surface: 178.966	Volume: 312.25
Hydrophobic surface: 459.511	Hydrophilic surface: 110.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.